酸碱中和滴定

; Li Ying created this module at Shaanxi Normal University in 2024. If you mention this model in a publication, we ask that you include the citations below.
;Ying, L. (2024). Acid-Base Neutralization Titration. School of Chemistry and Chemical Engineering, Shaanxi Normal University.
breed [ waters water ]                ;; water molecules
breed [ hydroxides hydroxide ]        ;; base molecules
breed [ hydroniums hydronium ]        ;; acid molecules
breed [mode2_ch3coo_s mode2_ch3coo_]  ;;ch3coo_ molecules
breed [mode2_ch3coohs mode2_ch3cooh]  ;;ch3cooh molecules
breed [mode2_cl_s mode2_cl_]  ;;ch3coo_ molecules
breed [mode2_h_s mode2_h_]  ;;ch3cooh molecules
breed [mode2_na_s mode2_na_]  ;;ch3coo_ molecules
breed [mode2_oh_s mode2_oh_]  ;;ch3cooh molecules
breed [mode2_waters mode2_water]  ;;ch3cooh molecules

globals [
  base-added
  pH
  Strong_Co
  Weak_Co
  Base_Co
  Strong_PH
  Weak_PH
  Max_acid      ;;当前的酸
  Max_base      ;;当前最大的碱量
  Cur_base      ;;当前加到的碱量
  Limit_base    ;;最大计算的量，与图的x_MAX保持一致，现在为40
  drowing?
  cHAc_v
  cAc_v
  cNa+
  cCl-
  cH+
  cOH-
]

to setup
  clear-all

  ;一起
  if acid_switch = "together"[
    set Strong_Co 0.1
    set Weak_Co 0.1
  ]
  ;初始化强酸、弱酸、碱、初始加的碱浓度
  set base-added 0
  set Base_Co 0.1
  ;初始化最大酸量、当前碱量、最大碱量
  set Limit_base 40
  set Max_acid vol-acid
  set Cur_base 0
  set Max_base 0

  ;;设置画布颜色白色
  ask patches [
    set pcolor white
  ]

  set-default-shape mode2_ch3coo_s "mode2_ch3coo_"
  set-default-shape mode2_ch3coohs "mode2_ch3cooh"
  set-default-shape mode2_cl_s "mode2_cl_"
  set-default-shape mode2_h_s "mode2_h_"
  set-default-shape mode2_na_s "mode2_na_"
  set-default-shape mode2_oh_s "mode2_oh_"
  set-default-shape mode2_waters "mode2_water"

  ;画图
  set drowing? false
  ;强酸部分
  if acid_switch = "Strong acid" [
    output-print "    HCl+NaOH=NaCl+H2O   "
    set Strong_Co 0.1
    calculate-pH
    ;创建酸
    ;    create-mode2_cl_s (5 * vol-acid)
    ;    [
    ;      setxy random-xcor random-ycor
    ;      set color (yellow - 0.4)
    ;      set size 0.8
    ;    ]
    create-mode2_h_s (5 * vol-acid)
    [
      setxy random-xcor random-ycor
      set size 2
    ]
  ]
  ;弱酸部分
  if acid_switch = "Weak acid"[
    output-print "CH3COOH+NaOH=CH3COONa+H2O"
    set Weak_Co 0.1
    calculate-pH
    ;初始化创建弱酸画图醋酸分子
    create-mode2_ch3coohs ((ceiling (5 * vol-acid * calculate_Weak_acid_HAC_derta)))
    [
      setxy random-xcor random-ycor
      set size 2
    ]
    create-mode2_ch3coo_s ((ceiling (5 * vol-acid * calculate_Weak_acid_AC_derta)))
    [
      setxy random-xcor random-ycor
      set size 2
    ]
    create-mode2_h_s ((ceiling (5 * vol-acid * calculate_Weak_acid_AC_derta)))
    [
      setxy random-xcor random-ycor
      set size 2
    ]
  ]

  reset-ticks
end 

to go
  if ticks mod 1 = 0 [
    ;强酸部分动态图
    if acid_switch = "Strong acid" [
      react
      ask turtles
      [ fd 1                                        ;; move turtles around randomly
        rt random 360
        lt random 360 ]    ;; around the world
    ]
    ;弱酸部分动态图
    if acid_switch = "Weak acid"[
      HAC_resolve
      react
      ask turtles
      [ fd 1                                        ;; move turtles around randomly
        rt random 360
        lt random 360 ]    ;; around the world
    ]
  ]

  calculate-pH

  ;画图部分动态增加
  ifelse Cur_base < Limit_base [;40最大限制
    ifelse ((Cur_base * 100) / 100) < Max_base[;加碱量限制
      set drowing? true
      ifelse ((round (Cur_base * 100) / 100)  mod 1 = 0) [
        add_base_turtle 5
      ][]
      set Cur_base  (Cur_base + 0.05)
    ][ set drowing? false ]
  ][set drowing? false]

  if acid_switch = "Weak acid"[
    set cHAc_v  ( (precision ((10 ^ (- Weak_PH)) / ((10 ^ (- Weak_PH)) + 0.0000175)) 30 )* ( (  Max_acid  * Weak_Co ) / ( Cur_base + Max_acid ) ) )
    set cAc_v ( (precision (0.0000175 / ((10 ^ (- Weak_PH)) + 0.0000175)) 30 )* ( (  Max_acid  * Weak_Co ) / ( Cur_base + Max_acid ) ) )
    set cNa+ ( (  Cur_base  * Base_Co ) / ( Cur_base + Max_acid ) )
    set cH+ (10 ^(- Weak_PH))
    set cOH- ((10 ^(-14))/ cH+ )
  ]

if acid_switch = "Strong acid"[
    set cNa+ ( (  Cur_base  * Base_Co ) / ( Cur_base + Max_acid ) )
    set cCl- ( (  Max_acid  * Strong_Co ) / ( Cur_base + Max_acid ) )
    set cH+ (10 ^(- Strong_PH))
    set cOH- ((10 ^(-14))/ cH+ )
  ]
  tick
end 

;; adds hydroxide molecules to the solution

to add-base
  ifelse (Max_base + vol-base) <= Limit_base[
    set Max_base Max_base + vol-base
    set drowing? true
  ][set drowing? false]
end 

to add_base_turtle [number]
  if acid_switch = "Strong acid"[
  create-mode2_oh_s number
  [ set size 2
    fd 1 ]
  ]
  if acid_switch = "Weak acid"[
  create-mode2_oh_s number
  [ set size 1.5
    fd 1 ]
  ]
end 

;; hydroxide procedure

to react
  if acid_switch = "Strong acid"[
    if ( Strong_PH < 1.5) [
      ask mode2_h_s [
        let meeting-mode2_oh_s mode2_oh_s in-radius 2
        if count meeting-mode2_oh_s > 0 [
          ; 在半径2的范围内相遇时，创建新的mode2_waters turtle
          let turtles-here-mode2_h_s turtles with [breed = mode2_h_s]
          let turtles-here-mode2_oh_s turtles with [breed = mode2_oh_s]
          let turtle_mode2_h_s one-of turtles-here-mode2_h_s in-radius 2
          let turtle_mode2_oh_s one-of turtles-here-mode2_oh_s in-radius 2
          if turtle_mode2_h_s != nobody and turtle_mode2_oh_s != nobody [
            ask turtle_mode2_h_s [
              set breed mode2_waters
              set size 2
            ]
            ; 删除原来的mode2_oh_s turtle
            ask turtle_mode2_oh_s [
              die
            ]
          ]
        ]
      ]
    ]
    if ( Strong_PH > 1.5) and ( Strong_PH < 6 )[
      ask mode2_h_s [
        let meeting-mode2_oh_s mode2_oh_s in-radius 10
        if count meeting-mode2_oh_s > 0 [
          ; 在半径2的范围内相遇时，创建新的mode2_waters turtle
          let turtles-here-mode2_h_s turtles with [breed = mode2_h_s]
          let turtles-here-mode2_oh_s turtles with [breed = mode2_oh_s]
          let turtle_mode2_h_s one-of turtles-here-mode2_h_s in-radius 5
          let turtle_mode2_oh_s one-of turtles-here-mode2_oh_s in-radius 5
          if turtle_mode2_h_s != nobody and turtle_mode2_oh_s != nobody [
            ask turtle_mode2_h_s [
              set breed mode2_waters
              set size 2
            ]
            ; 删除原来的mode2_oh_s turtle
            ask turtle_mode2_oh_s [
              die
            ]
          ]
        ]
      ]
    ]
    if ( Strong_PH > 6) and ( Strong_PH <= 7)[
      ask mode2_oh_s [
        set breed mode2_waters
        set size 2
      ]
      ask mode2_h_s [
        die
      ]
    ]
  ]
  if acid_switch = "Weak acid"[
    if ( Weak_PH < 3) [
      ask mode2_h_s [
        let meeting-mode2_oh_s mode2_oh_s in-radius 2
        if count meeting-mode2_oh_s > 0 [
          ; 在半径2的范围内相遇时，创建新的mode2_waters turtle
          let turtles-here-mode2_h_s turtles with [breed = mode2_h_s]
          let turtles-here-mode2_oh_s turtles with [breed = mode2_oh_s]
          let turtle_mode2_h_s one-of turtles-here-mode2_h_s in-radius 2
          let turtle_mode2_oh_s one-of turtles-here-mode2_oh_s in-radius 2
          if turtle_mode2_h_s != nobody and turtle_mode2_oh_s != nobody [
            ask turtle_mode2_h_s [
              set breed mode2_waters
              set size 1.5
            ]
            ; 删除原来的mode2_oh_s turtle
            ask turtle_mode2_oh_s [
              die
            ]
          ]
        ]
      ]
    ]
    if ( Weak_PH > 3) and ( Weak_PH < 6 )[
      ask mode2_h_s [
        let meeting-mode2_oh_s mode2_oh_s in-radius 10
        if count meeting-mode2_oh_s > 0 [
          ; 在半径2的范围内相遇时，创建新的mode2_waters turtle
          let turtles-here-mode2_h_s turtles with [breed = mode2_h_s]
          let turtles-here-mode2_oh_s turtles with [breed = mode2_oh_s]
          let turtle_mode2_h_s one-of turtles-here-mode2_h_s in-radius 5
          let turtle_mode2_oh_s one-of turtles-here-mode2_oh_s in-radius 5
          if turtle_mode2_h_s != nobody and turtle_mode2_oh_s != nobody [
            ask turtle_mode2_h_s [
              set breed mode2_waters
              set size 1.5
            ]
            ; 删除原来的mode2_oh_s turtle
            ask turtle_mode2_oh_s [
              die
            ]
          ]
        ]
      ]
    ]
    if ( Weak_PH > 6) and ( Weak_PH <= 8.3)[
      ask mode2_oh_s [
        set breed mode2_waters
        set size 1.5
      ]
      ask mode2_h_s [
        die
      ]
    ]
  ]
end 

;; calculates the pH from the amount of the various ions in solution;
;; note that for simplicity the calculations don't take the true molar
;; concentration of water into account, but instead use an arbitrarily
;; chosen factor of 1000 to produce numbers lying in a reasonable range

to calculate-pH
  ;强酸部分
  if acid_switch != "Weak acid" [
    ifelse Cur_base = 0 [
      calculate_Strong_acid_ph_VBase0
    ][]
    ifelse (Cur_base > 0) and (Cur_base < Max_acid - 0.05)[
      calculate_Strong_acid_ph_VBase_less_Vacid
    ][]
    ifelse (Cur_base > 0) and (Cur_base >= Max_acid - 0.05) and (Cur_base <= Max_acid + 0.05) [
      calculate_Strong_acid_ph_VBase_equ_Vacid
    ][]
    ifelse (Cur_base > 0) and (Cur_base > Max_acid + 0.05)[
      calculate_Strong_acid_ph_VBase_greater_Vacid
    ][]
  ]
  ;弱酸部分
  if acid_switch != "Strong acid"[
    ifelse Cur_base = 0 [
      calculate_Weak_acid_ph_VBase0
    ][]
    ifelse (Cur_base > 0) and (Cur_base < 0.3 - 0.05)[
      calculate_Weak_acid_ph_03_VBase_less_Vacid
    ][]
    ifelse (Cur_base >= 0.3) and (Cur_base < Max_acid - 0.05)[
      calculate_Weak_acid_ph_VBase_less_Vacid
    ][]
    ifelse (Cur_base >= 0.3) and (Cur_base >= Max_acid - 0.05) and (Cur_base <= Max_acid + 0.05)[
      calculate_Weak_acid_ph_VBase_equ_Vacid
    ][]
    ifelse (Cur_base >= 0.3) and (Cur_base > Max_acid + 0.05)[
      calculate_Weak_acid_ph_VBase_greater_Vacid
    ][]
  ]

  if acid_switch != "together" [
  if (Cur_base > (Max_acid + 0.04)) and (Cur_base < (Max_acid + 1))[
    ask patches [
      set pcolor pink + 4.7
    ]
  ]
  if (Cur_base > (Max_acid + 1.04)) and (Cur_base < (Max_acid + 1.04 + 1))[
    ask patches [
      set pcolor pink + 4.7 - 0.2
    ]
  ]
  if (Cur_base > (Max_acid + 2.04)) and (Cur_base < (Max_acid + 2.04 + 1))[
    ask patches [
      set pcolor pink + 4.7 - 0.4
    ]
  ]
  if (Cur_base > (Max_acid + 3.04)) and (Cur_base < (Max_acid + 3.04 + 1))[
    ask patches [
      set pcolor pink + 4.7 - 0.6
    ]
  ]
  if (Cur_base > (Max_acid + 4.04)) and (Cur_base < (Max_acid + 4.04 + 1))[
    ask patches [
      set pcolor pink + 4.7 - 0.8
    ]
  ]
  if (Cur_base > (Max_acid + 5.04)) and (Cur_base < (Max_acid + 5.04 + 1))[
    ask patches [
      set pcolor pink + 4.7 - 1
    ]
  ]
    ]
end 


;;强酸计算：初始

to calculate_Strong_acid_ph_VBase0
  set Strong_PH (- (ln (Strong_Co) / ln 10))
end 

;;弱酸计算：初始

to calculate_Weak_acid_ph_VBase0
  set Weak_PH (- (ln ((sqrt (0.0000175 * 0.0000175 + 4 * 0.0000175 * Weak_Co ) - 0.0000175) / 2)/ ln 10))
end 

;;强酸计算：Vbase < Vacid

to calculate_Strong_acid_ph_VBase_less_Vacid
  set Strong_PH  (- (ln( (((Max_acid - Cur_base) * Strong_Co) / (Max_acid + Cur_base))) / ln 10))
end 

;;弱酸计算：Vbase < Vacid 且 Vbase < 0.3

to calculate_Weak_acid_ph_03_VBase_less_Vacid
  set Weak_PH (- (ln ((sqrt (0.0000175 * 0.0000175 + 4 * 0.0000175 * ((Weak_Co * Max_acid) / (Max_acid + Cur_base))) - 0.0000175) / 2)/ ln 10))
end 

;;弱酸计算：Vbase < Vacid

to calculate_Weak_acid_ph_VBase_less_Vacid
  set Weak_PH  (-(ln(0.0000175) / ln 10 ) + (ln ( Cur_base / ( Max_acid - Cur_base ) ) / ln 10))
end 

;;强酸计算：Vbase = Vacid

to calculate_Strong_acid_ph_VBase_equ_Vacid
  set Strong_PH 7
end 

;;弱酸计算：Vbase = Vacid

to calculate_Weak_acid_ph_VBase_equ_Vacid
  set Weak_PH  (14 + (ln ((sqrt ((0.0000000005714 * 0.0000000005714) + 4 * 0.0000000005714 * ((Weak_Co * Max_acid) / (Max_acid + Cur_base))) - 0.0000000005714) / 2 ) / ln 10))
end 

;;强酸计算：Vbase > Vacid

to calculate_Strong_acid_ph_VBase_greater_Vacid
  set Strong_PH (14 + (ln ( ( ( Cur_base - Max_acid ) * Base_Co ) / ( Cur_base + Max_acid ) ) / ln 10))
end 

;;弱酸计算：Vbase > Vacid

to calculate_Weak_acid_ph_VBase_greater_Vacid
  set Weak_PH (14 + (ln ( ( ( Cur_base - Max_acid ) * Base_Co ) / ( Cur_base + Max_acid ) ) / ln 10))
end 

;;弱酸画图所需的HAC分布系数

to-report calculate_Weak_acid_HAC_derta
  report precision  ((10 ^ (- Weak_PH)) / ((10 ^ (- Weak_PH)) + 0.0000175)) 2
end 

;;弱酸画图所需的AC分布系数

to-report calculate_Weak_acid_AC_derta
  report precision  (0.0000175 / ((10 ^ (- Weak_PH)) + 0.0000175)) 2
end 

;依据分布系数更新醋酸的量使其变成醋酸分子和氢

to HAC_resolve
  ;依据分布系数计算HAC数量
  let number (ceiling (5 * vol-acid * calculate_Weak_acid_HAC_derta))
  let cur_number count mode2_ch3coohs
  if number < cur_number[
    let resolve_number (cur_number - number)
    ask n-of resolve_number mode2_ch3coohs [
      set breed mode2_ch3coo_s
      set size 2
    ]
    create-mode2_h_s (resolve_number)
    [
      set size 2
    ]
  ]
end